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BDBM50014136

E3L043856
Internal ID: BDB043856
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043856/BDB043856.sdf
Basic Properties
Compound ID
E3L043856
Internal ID
BDB043856
Molecular formula
C36H48N6O5
Molecular weight
644.817000
Exact mass
644.368619
XLogP
3.1217
TPSA
166.4900
HBA / HBD
6 / 5
Rotatable bonds
15
Heavy atoms / rings
47 / 4
Activity summary
IC50 unknown 860.00000000 nM
1 activity record(s) imported
InChIKey
YLERTPVDPYZKJN-ZTPVPOQDSA-N
SMILES
CCC(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CCCC(=O)N[C@@H](Cc2ccccc2)C1=O
Aliases
BDBM50014136 (preferred) (2S)-6-amino-2-[(3S)-3-benzyl-2,5,9-trioxo-1,4-diazonan-1-yl]-N-[(2S)-3-(1H-indol-3-yl)-1-(2-methylbutylamino)-1-oxopropan-2-yl]hexanamide (source_name) BDBM50014136 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50014136 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50014136 Open - 10.1021/jm00171a034 PMID: 2202829
PubChem CID44319879 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CCCC(=O)N[C@@H](Cc2ccccc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043856/BDB043856.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043856/BDB043856.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043856/BDB043856.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043856/BDB043856.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043856/BDB043856.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014136 IC50 860 nM Moderate DOI: 10.1021/jm00171a034
PMID: 2202829 		1